3-hydroxypropyl 4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]phenyl]-3-ethylbenzoate

C32H39NO4 — CID 91431535

IUPAC3-hydroxypropyl 4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]phenyl]-3-ethylbenzoate
SMILESCCc1cc(C(=O)OCCCO)ccc1-c1cccc(-c2ccc(N(CC)C(C)=O)c(C(C)(C)C)c2)c1
InChIInChI=1S/C32H39NO4/c1-7-23-19-27(31(36)37-18-10-17-34)13-15-28(23)26-12-9-11-24(20-26)25-14-16-30(33(8-2)22(3)35)29(21-25)32(4,5)6/h9,11-16,19-21,34H,7-8,10,17-18H2,1-6H3
InChIKeyHHNNURCYONSQSX-UHFFFAOYSA-N
MW501.67 g/mol
LogP6.79
Rot. Bonds9

About 3-hydroxypropyl 4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]phenyl]-3-ethylbenzoate

3-hydroxypropyl 4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]phenyl]-3-ethylbenzoate (PubChem CID 91431535) has the molecular formula C32H39NO4 and a molecular weight of 501.67 g/mol. Its IUPAC name is 3-hydroxypropyl 4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]phenyl]-3-ethylbenzoate.

Molecular Properties

Compound Name3-hydroxypropyl 4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]phenyl]-3-ethylbenzoate
PubChem CID91431535
Molecular FormulaC32H39NO4
Molecular Weight501.67 g/mol
Exact Mass501.29
IUPAC Name3-hydroxypropyl 4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]phenyl]-3-ethylbenzoate
SMILESCCc1cc(C(=O)OCCCO)ccc1-c1cccc(-c2ccc(N(CC)C(C)=O)c(C(C)(C)C)c2)c1
InChIInChI=1S/C32H39NO4/c1-7-23-19-27(31(36)37-18-10-17-34)13-15-28(23)26-12-9-11-24(20-26)25-14-16-30(33(8-2)22(3)35)29(21-25)32(4,5)6/h9,11-16,19-21,34H,7-8,10,17-18H2,1-6H3
InChIKeyHHNNURCYONSQSX-UHFFFAOYSA-N
XLogP6.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.67
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(4-oxobutoxy)phenyl]benzoate
CID 87099923
4-[4-(3-aminopropyl)-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid
CID 11683987
4-[3-[3-tert-butyl-4-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid
CID 11605566
ethyl 3-(hydroxymethyl)-4-phenylbenzoate
CID 175285758
4-hydroxybutyl 3-fluoro-4-phenylbenzoate
CID 91376358
10-hydroxydecyl 4-(2-phenylphenyl)benzoate
CID 139650314
16-hydroxyhexadecyl 4-(2-phenylphenyl)benzoate
CID 139650319
4-[4-[3-(tert-butylamino)propyl]-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid
CID 11699199
3-hydroxypropyl 1,3-benzodioxole-5-carboxylate
CID 116863000
4-[3-[4-(diethylamino)-3-ethylphenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid
CID 11546547
[4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]phenyl] hydrogen carbonate
CID 66671789
12-hydroxydodecyl 4-[4-(12-hydroxydodecoxycarbonyl)phenyl]benzoate
CID 139669439

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]phenyl]-3-ethylbenzoate?
The IUPAC name of 3-hydroxypropyl 4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]phenyl]-3-ethylbenzoate (CID 91431535) is 3-hydroxypropyl 4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]phenyl]-3-ethylbenzoate.
What is the SMILES notation for 3-hydroxypropyl 4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]phenyl]-3-ethylbenzoate?
The canonical SMILES for 3-hydroxypropyl 4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]phenyl]-3-ethylbenzoate is CCc1cc(C(=O)OCCCO)ccc1-c1cccc(-c2ccc(N(CC)C(C)=O)c(C(C)(C)C)c2)c1.
What is the InChIKey of 3-hydroxypropyl 4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]phenyl]-3-ethylbenzoate?
The InChIKey is HHNNURCYONSQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO4/c1-7-23-19-27(31(36)37-18-10-17-34)13-15-28(23)26-12-9-11-24(20-26)25-14-16-30(33(8-2)22(3)35)29(21-25)32(4,5)6/h9,11-16,19-21,34H,7-8,10,17-18H2,1-6H3.
What are the key properties of 3-hydroxypropyl 4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]phenyl]-3-ethylbenzoate?
3-hydroxypropyl 4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]phenyl]-3-ethylbenzoate has a molecular weight of 501.67 g/mol, XLogP of 6.79, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]phenyl]-3-ethylbenzoate is sourced from PubChem (CID 91431535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).